acetic acid;methyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate

C11H17F3N2O5 — CID 162337573

IUPACacetic acid;methyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate
SMILESCC(=O)O.COC(=O)C1CCNCC1NC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O3.C2H4O2/c1-17-7(15)5-2-3-13-4-6(5)14-8(16)9(10,11)12;1-2(3)4/h5-6,13H,2-4H2,1H3,(H,14,16);1H3,(H,3,4)
InChIKeyBKJJLFPMVFYFKI-UHFFFAOYSA-N
MW314.26 g/mol
LogP-0.09
Rot. Bonds2

About acetic acid;methyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate

acetic acid;methyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate (PubChem CID 162337573) has the molecular formula C11H17F3N2O5 and a molecular weight of 314.26 g/mol. Its IUPAC name is acetic acid;methyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate.

Molecular Properties

Compound Nameacetic acid;methyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate
PubChem CID162337573
Molecular FormulaC11H17F3N2O5
Molecular Weight314.26 g/mol
Exact Mass314.11
IUPAC Nameacetic acid;methyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate
SMILESCC(=O)O.COC(=O)C1CCNCC1NC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O3.C2H4O2/c1-17-7(15)5-2-3-13-4-6(5)14-8(16)9(10,11)12;1-2(3)4/h5-6,13H,2-4H2,1H3,(H,14,16);1H3,(H,3,4)
InChIKeyBKJJLFPMVFYFKI-UHFFFAOYSA-N
XLogP-0.09
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 3-(trifluoroacetamido)piperidine-4-carboxylate
CID 122163266
rac-methyl(3R,4R)-3-(trifluoroacetamido)piperidine-4-carboxylate,cis
CID 165677235
(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
CID 162402427
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 66969581
FC(C(=O)NC1Cnccc1C(=O)OC)(F)F
CID 122702825
FC(C(=O)NC1CC(Cnc1)C(=O)OC)(F)F
CID 122702832
Methyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(1R)-2,2,2-trifluoro-1-methyl-ethyl]amino]acetyl]-pyrrolidine-3-carboxylate
CID 131749569
Methyl acetate;3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid
CID 162622729
N-propan-2-ylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 166667263
3-(Butoxycarbonylamino)-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 174552484
Acetic acid;[3-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl formate
CID 174891468
Methyl 1-acetyloxy-3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate
CID 175096192

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate?
The IUPAC name of acetic acid;methyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate (CID 162337573) is acetic acid;methyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate.
What is the SMILES notation for acetic acid;methyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate?
The canonical SMILES for acetic acid;methyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate is CC(=O)O.COC(=O)C1CCNCC1NC(=O)C(F)(F)F.
What is the InChIKey of acetic acid;methyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate?
The InChIKey is BKJJLFPMVFYFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3.C2H4O2/c1-17-7(15)5-2-3-13-4-6(5)14-8(16)9(10,11)12;1-2(3)4/h5-6,13H,2-4H2,1H3,(H,14,16);1H3,(H,3,4).
What are the key properties of acetic acid;methyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate?
acetic acid;methyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate has a molecular weight of 314.26 g/mol, XLogP of -0.09, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate is sourced from PubChem (CID 162337573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).